(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

C28H38Cl2N2O4 — CID 100741421

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC
InChIInChI=1S/C28H38Cl2N2O4/c1-6-19(5)31-28(34)24(7-2)32(18-21-22(29)11-10-12-23(21)30)27(33)16-14-20-13-15-25(35-8-3)26(17-20)36-9-4/h10-13,15,17,19,24H,6-9,14,16,18H2,1-5H3,(H,31,34)/t19-,24+/m0/s1
InChIKeyXKJOVVUBQMDYFL-YADARESESA-N
MW537.53 g/mol
LogP6.45
Rot. Bonds14

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 100741421) has the molecular formula C28H38Cl2N2O4 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
PubChem CID100741421
Molecular FormulaC28H38Cl2N2O4
Molecular Weight537.53 g/mol
Exact Mass536.22
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC
InChIInChI=1S/C28H38Cl2N2O4/c1-6-19(5)31-28(34)24(7-2)32(18-21-22(29)11-10-12-23(21)30)27(33)16-14-20-13-15-25(35-8-3)26(17-20)36-9-4/h10-13,15,17,19,24H,6-9,14,16,18H2,1-5H3,(H,31,34)/t19-,24+/m0/s1
InChIKeyXKJOVVUBQMDYFL-YADARESESA-N
XLogP6.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100696156
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 132678168
2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132681362
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100589664
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505851
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505860
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
CID 132728177
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide
CID 100742120

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (CID 100741421) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is CCOc1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)N[C@@H](C)CC)cc1OCC.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The InChIKey is XKJOVVUBQMDYFL-YADARESESA-N. The full InChI is InChI=1S/C28H38Cl2N2O4/c1-6-19(5)31-28(34)24(7-2)32(18-21-22(29)11-10-12-23(21)30)27(33)16-14-20-13-15-25(35-8-3)26(17-20)36-9-4/h10-13,15,17,19,24H,6-9,14,16,18H2,1-5H3,(H,31,34)/t19-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 537.53 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100741421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).